S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2-methylpropanethioate

C12H24O2S2 — CID 118964709

IUPACS-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCC(C)(C)OCC(C)(C)S
InChIInChI=1S/C12H24O2S2/c1-9(2)10(13)16-8-11(3,4)14-7-12(5,6)15/h9,15H,7-8H2,1-6H3
InChIKeySAHYAOCPXSZYAQ-UHFFFAOYSA-N
MW264.46 g/mol
LogP3.41
Rot. Bonds6

About S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2-methylpropanethioate

S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2-methylpropanethioate (PubChem CID 118964709) has the molecular formula C12H24O2S2 and a molecular weight of 264.46 g/mol. Its IUPAC name is S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2-methylpropanethioate
PubChem CID118964709
Molecular FormulaC12H24O2S2
Molecular Weight264.46 g/mol
Exact Mass264.12
IUPAC NameS-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCC(C)(C)OCC(C)(C)S
InChIInChI=1S/C12H24O2S2/c1-9(2)10(13)16-8-11(3,4)14-7-12(5,6)15/h9,15H,7-8H2,1-6H3
InChIKeySAHYAOCPXSZYAQ-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2-methylpropanethioate?
The IUPAC name of S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2-methylpropanethioate (CID 118964709) is S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2-methylpropanethioate.
What is the SMILES notation for S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2-methylpropanethioate?
The canonical SMILES for S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2-methylpropanethioate is CC(C)C(=O)SCC(C)(C)OCC(C)(C)S.
What is the InChIKey of S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2-methylpropanethioate?
The InChIKey is SAHYAOCPXSZYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S2/c1-9(2)10(13)16-8-11(3,4)14-7-12(5,6)15/h9,15H,7-8H2,1-6H3.
What are the key properties of S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2-methylpropanethioate?
S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2-methylpropanethioate has a molecular weight of 264.46 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2-methylpropanethioate is sourced from PubChem (CID 118964709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).